4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid

C32H34FNO9 — CID 58632740

IUPAC4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C32H34FNO9/c33-21-9-5-18(6-10-21)24(36)14-13-23-27(34(31(23)40)22-11-7-20(8-12-22)32(41)42)19-3-1-17(2-4-19)15-25-28(37)30(39)29(38)26(16-35)43-25/h1-12,23-30,35-39H,13-16H2,(H,41,42)/t23-,24+,25+,26-,27-,28+,29-,30-/m1/s1
InChIKeyTWFYQESBQGGCIF-HMNIKNHISA-N
MW595.62 g/mol
LogP2.13
Rot. Bonds10

About 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid

4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid (PubChem CID 58632740) has the molecular formula C32H34FNO9 and a molecular weight of 595.62 g/mol. Its IUPAC name is 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid
PubChem CID58632740
Molecular FormulaC32H34FNO9
Molecular Weight595.62 g/mol
Exact Mass595.22
IUPAC Name4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C32H34FNO9/c33-21-9-5-18(6-10-21)24(36)14-13-23-27(34(31(23)40)22-11-7-20(8-12-22)32(41)42)19-3-1-17(2-4-19)15-25-28(37)30(39)29(38)26(16-35)43-25/h1-12,23-30,35-39H,13-16H2,(H,41,42)/t23-,24+,25+,26-,27-,28+,29-,30-/m1/s1
InChIKeyTWFYQESBQGGCIF-HMNIKNHISA-N
XLogP2.13
TPSA167.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid (CID 58632740) is 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid?
The InChIKey is TWFYQESBQGGCIF-HMNIKNHISA-N. The full InChI is InChI=1S/C32H34FNO9/c33-21-9-5-18(6-10-21)24(36)14-13-23-27(34(31(23)40)22-11-7-20(8-12-22)32(41)42)19-3-1-17(2-4-19)15-25-28(37)30(39)29(38)26(16-35)43-25/h1-12,23-30,35-39H,13-16H2,(H,41,42)/t23-,24+,25+,26-,27-,28+,29-,30-/m1/s1.
What are the key properties of 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid?
4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid has a molecular weight of 595.62 g/mol, XLogP of 2.13, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid is sourced from PubChem (CID 58632740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).